Summary

IMPPAT Phytochemical identifier: IMPHY012132

Phytochemical name: Propyl hexanoate

Synonymous chemical names:
propyl hexanoate

External chemical identifiers:
CID:12293, ChEBI:87365, ZINC:ZINC000001684719, FDASRS:30A840S94U, SureChEMBL:SCHEMBL125719, MolPort-003-940-845

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Chemical structure information

SMILES:
CCCCCC(=O)OCCC

InChI:
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChIKey:
HTUIWRWYYVBCFT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.11

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Chemical structure download